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Te2Se

Alexandria ALEX

Alex-ID: agm005457488 · Space group: Cm (#8)

Basic Information

Formula
Te2Se
Alex-ID
agm005457488
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.91
ų
Cell a
5.9043
Å
Cell b
5.9043
Å
Cell c
8.3218
Å
α angle
78.78
°
β angle
78.78
°
γ angle
42.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se
Te
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-18.7486
eV
Raw total energy
-18.7486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
1.4210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2461_spg8

Decomposition

TeSe Te

Computed at

2023-03-21 22:15:59.005836

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005457488).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005457488
data_agm005457488
_cell_length_a     5.90435
_cell_length_b     5.90435
_cell_length_c     8.32179
_cell_angle_alpha  78.78230
_cell_angle_beta   78.78230
_cell_angle_gamma  42.28937
_cell_volume       190.91334
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.67353 0.67353 0.34834 1.00000
  Te2 Te 0.59187 0.59187 0.70018 1.00000
  Te3 Te 0.93448 0.93448 0.36194 1.00000
  Te4 Te 0.26433 0.26433 0.02656 1.00000
  Se1 Se 0.01695 0.01695 0.03492 1.00000
  Se2 Se 0.35218 0.35218 0.69473 1.00000
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